REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dtd_1_H DATA FIRST_RESID 41 DATA SEQUENCE SSLTETYGLW SINcGIQEGK KVcFMHRQEV NDQNRVVVAM SVVLNADGVV DATA SEQUENCE SGNLTVPFGI LVSKPVRLQV DEGKAVIETG IRTcVPAGcI VPIVFDKNYV DATA SEQUENCE AALRAGKHLK LAMTIAAPGE PPLNDLFVQL NGFSNALNRL IALQKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 41 S HA 0.000 nan 4.470 nan 0.000 0.327 41 S C 0.000 174.606 174.600 0.010 0.000 1.055 41 S CA 0.000 58.207 58.200 0.011 0.000 1.107 41 S CB 0.000 63.205 63.200 0.008 0.000 0.593 42 S N 4.680 120.387 115.700 0.012 0.000 3.170 42 S HA 0.461 4.931 4.470 0.000 0.000 0.257 42 S C -0.128 174.472 174.600 0.000 0.000 1.284 42 S CA -0.425 57.779 58.200 0.008 0.000 0.973 42 S CB -0.462 62.750 63.200 0.021 0.000 1.330 42 S HN 0.604 nan 8.310 nan 0.000 0.493 43 L N 4.611 125.831 121.223 -0.006 0.000 2.367 43 L HA 0.358 4.698 4.340 0.000 0.000 0.275 43 L C 0.541 177.401 176.870 -0.017 0.000 1.129 43 L CA 0.631 55.465 54.840 -0.009 0.000 0.839 43 L CB 1.100 43.153 42.059 -0.010 0.000 1.133 43 L HN 0.444 nan 8.230 nan 0.000 0.453 44 T N 4.583 119.128 114.554 -0.014 0.000 2.814 44 T HA 0.241 4.591 4.350 0.000 0.000 0.297 44 T C -0.090 174.583 174.700 -0.045 0.000 0.956 44 T CA -0.428 61.661 62.100 -0.019 0.000 1.123 44 T CB 0.086 68.954 68.868 0.001 0.000 0.902 44 T HN 0.502 nan 8.240 nan 0.000 0.528 45 E N 1.955 122.127 120.200 -0.047 0.000 2.242 45 E HA 0.441 4.791 4.350 0.000 0.000 0.275 45 E C -0.464 176.048 176.600 -0.146 0.000 1.002 45 E CA -0.762 55.581 56.400 -0.096 0.000 0.841 45 E CB 1.229 30.942 29.700 0.022 0.000 1.109 45 E HN 0.431 nan 8.360 nan 0.000 0.394 46 T N 2.160 116.515 114.554 -0.333 0.000 2.812 46 T HA 0.373 4.723 4.350 0.000 0.000 0.282 46 T C -1.232 173.165 174.700 -0.504 0.000 0.990 46 T CA -0.616 61.325 62.100 -0.264 0.000 0.960 46 T CB 0.263 69.031 68.868 -0.167 0.000 0.948 46 T HN 0.290 nan 8.240 nan 0.000 0.438 47 Y N 1.983 122.303 120.300 0.033 0.000 2.426 47 Y HA 0.512 5.062 4.550 0.000 0.000 0.325 47 Y C 1.189 177.152 175.900 0.105 0.000 0.989 47 Y CA -0.175 57.954 58.100 0.048 0.000 1.284 47 Y CB 1.255 39.727 38.460 0.021 0.000 1.104 47 Y HN 1.022 nan 8.280 nan 0.000 0.481 48 G N 1.784 110.685 108.800 0.168 0.000 2.620 48 G HA2 -0.351 3.609 3.960 0.000 0.000 0.315 48 G HA3 -0.351 3.609 3.960 0.000 0.000 0.315 48 G C 0.719 175.701 174.900 0.138 0.000 1.179 48 G CA 0.794 45.989 45.100 0.157 0.000 0.971 48 G HN 0.574 nan 8.290 nan 0.000 0.544 49 L N -0.501 120.844 121.223 0.203 0.000 2.607 49 L HA 0.359 4.699 4.340 0.000 0.000 0.228 49 L C 0.596 177.455 176.870 -0.018 0.000 1.123 49 L CA -0.308 54.581 54.840 0.083 0.000 0.890 49 L CB 0.133 42.231 42.059 0.064 0.000 1.103 49 L HN 0.330 nan 8.230 nan 0.000 0.468 50 W N -0.137 121.180 121.300 0.028 0.000 2.496 50 W HA 0.392 5.052 4.660 0.000 0.000 0.327 50 W C 0.323 176.797 176.519 -0.075 0.000 1.086 50 W CA -0.103 57.233 57.345 -0.014 0.000 1.222 50 W CB 1.455 30.922 29.460 0.011 0.000 1.304 50 W HN -0.249 nan 8.180 nan 0.000 0.547 51 S N 2.784 118.448 115.700 -0.060 0.000 2.578 51 S HA 0.699 5.169 4.470 0.000 0.000 0.301 51 S C -0.833 173.624 174.600 -0.239 0.000 1.091 51 S CA -0.721 57.330 58.200 -0.248 0.000 1.032 51 S CB 1.128 64.005 63.200 -0.538 0.000 1.064 51 S HN 0.248 nan 8.310 nan 0.000 0.508 52 I N 2.494 123.008 120.570 -0.094 0.000 2.466 52 I HA 0.401 4.571 4.170 0.000 0.000 0.289 52 I C -0.991 175.055 176.117 -0.118 0.000 1.026 52 I CA -0.540 60.724 61.300 -0.061 0.000 1.078 52 I CB 1.905 39.932 38.000 0.045 0.000 1.249 52 I HN 0.546 nan 8.210 nan 0.000 0.429 53 N N 4.472 122.966 118.700 -0.343 0.000 2.238 53 N HA 0.564 5.304 4.740 0.000 0.000 0.302 53 N C -1.541 173.661 175.510 -0.514 0.000 1.072 53 N CA -0.412 52.383 53.050 -0.425 0.000 0.792 53 N CB 2.111 40.325 38.487 -0.456 0.000 1.425 53 N HN 0.411 nan 8.380 nan 0.000 0.478 54 c N 1.422 119.905 118.600 -0.195 0.000 2.322 54 c HA 0.929 5.499 4.570 0.000 0.000 0.324 54 c C 0.792 174.902 174.090 0.034 0.000 1.284 54 c CA -0.547 55.748 56.329 -0.056 0.000 1.606 54 c CB 0.047 42.546 42.510 -0.017 0.000 2.251 54 c HN 0.814 nan 8.230 nan 0.000 0.502 55 G N 1.800 110.681 108.800 0.135 0.000 2.725 55 G HA2 0.767 4.727 3.960 0.000 0.000 0.288 55 G HA3 0.767 4.727 3.960 0.000 0.000 0.288 55 G C -1.370 173.598 174.900 0.113 0.000 1.399 55 G CA -0.571 44.616 45.100 0.146 0.000 0.859 55 G HN 0.659 nan 8.290 nan 0.000 0.479 56 I N 1.320 121.938 120.570 0.080 0.000 2.337 56 I HA 0.280 4.450 4.170 0.000 0.000 0.285 56 I C 0.005 176.149 176.117 0.044 0.000 1.041 56 I CA -0.445 60.888 61.300 0.055 0.000 1.199 56 I CB 1.259 39.282 38.000 0.038 0.000 1.370 56 I HN 0.533 nan 8.210 nan 0.000 0.470 57 Q N 6.188 126.011 119.800 0.037 0.000 2.365 57 Q HA 0.340 4.680 4.340 0.000 0.000 0.269 57 Q C -0.037 175.969 176.000 0.009 0.000 1.061 57 Q CA -0.776 55.035 55.803 0.014 0.000 0.816 57 Q CB 1.859 30.593 28.738 -0.006 0.000 1.325 57 Q HN 0.620 nan 8.270 nan 0.000 0.446 58 E N 0.802 121.003 120.200 0.002 0.000 2.325 58 E HA -0.339 4.011 4.350 0.000 0.000 0.232 58 E C 0.469 177.072 176.600 0.006 0.000 1.276 58 E CA 1.273 57.674 56.400 0.002 0.000 0.717 58 E CB -2.370 27.328 29.700 -0.003 0.000 1.192 58 E HN 1.490 nan 8.360 nan 0.000 0.380 59 G N -0.699 108.107 108.800 0.010 0.000 2.162 59 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 59 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 59 G C 0.061 174.971 174.900 0.016 0.000 0.976 59 G CA 0.604 45.712 45.100 0.012 0.000 0.655 59 G HN 0.372 nan 8.290 nan 0.000 0.533 60 K N 0.172 120.585 120.400 0.020 0.000 2.292 60 K HA 0.498 4.818 4.320 0.000 0.000 0.257 60 K C 0.070 176.692 176.600 0.038 0.000 0.940 60 K CA -1.181 55.121 56.287 0.025 0.000 0.811 60 K CB 1.611 34.125 32.500 0.022 0.000 1.120 60 K HN 0.163 nan 8.250 nan 0.000 0.428 61 K N 2.204 122.627 120.400 0.038 0.000 2.402 61 K HA 0.156 4.476 4.320 0.000 0.000 0.285 61 K C -0.946 175.691 176.600 0.061 0.000 1.054 61 K CA -0.078 56.239 56.287 0.049 0.000 1.001 61 K CB 0.241 32.763 32.500 0.037 0.000 0.946 61 K HN 0.248 nan 8.250 nan 0.000 0.473 62 V N 6.095 126.066 119.914 0.095 0.000 2.638 62 V HA 0.421 4.541 4.120 0.000 0.000 0.306 62 V C -1.245 174.959 176.094 0.184 0.000 1.052 62 V CA -0.781 61.594 62.300 0.126 0.000 0.885 62 V CB 1.440 33.337 31.823 0.123 0.000 0.999 62 V HN 0.956 nan 8.190 nan 0.000 0.424 63 c N 7.815 126.499 118.600 0.139 0.000 2.295 63 c HA 0.749 5.319 4.570 0.000 0.000 0.331 63 c C -0.198 174.002 174.090 0.184 0.000 1.280 63 c CA -0.846 55.539 56.329 0.093 0.000 1.746 63 c CB -0.416 42.107 42.510 0.022 0.000 2.328 63 c HN 0.772 nan 8.230 nan 0.000 0.521 64 F N 1.257 121.263 119.950 0.092 0.000 2.561 64 F HA 0.798 5.325 4.527 0.000 0.000 0.321 64 F C -0.576 175.356 175.800 0.219 0.000 1.065 64 F CA -1.511 56.566 58.000 0.129 0.000 0.934 64 F CB 1.186 40.254 39.000 0.112 0.000 1.215 64 F HN 0.403 nan 8.300 nan 0.000 0.471 65 M N 3.688 123.524 119.600 0.393 0.000 2.181 65 M HA 0.438 4.918 4.480 0.000 0.000 0.323 65 M C -1.604 175.068 176.300 0.620 0.000 1.004 65 M CA -0.384 55.112 55.300 0.327 0.000 0.941 65 M CB 1.196 33.859 32.600 0.105 0.000 1.579 65 M HN 1.056 nan 8.290 nan 0.000 0.427 66 H N 1.655 121.011 119.070 0.477 0.000 3.016 66 H HA 0.856 5.412 4.556 0.000 0.000 0.362 66 H C -1.549 173.702 175.328 -0.129 0.000 1.233 66 H CA -1.201 55.026 56.048 0.299 0.000 1.124 66 H CB 1.500 31.440 29.762 0.297 0.000 1.850 66 H HN 0.638 nan 8.280 nan 0.000 0.549 67 R N 1.456 121.751 120.500 -0.342 0.000 2.535 67 R HA 0.340 4.680 4.340 0.000 0.000 0.274 67 R C -1.753 174.372 176.300 -0.292 0.000 1.090 67 R CA -0.420 55.289 56.100 -0.651 0.000 0.930 67 R CB 1.972 31.308 30.300 -1.607 0.000 1.223 67 R HN 0.843 nan 8.270 nan 0.000 0.441 68 Q N 2.228 121.911 119.800 -0.195 0.000 2.309 68 Q HA 0.401 4.741 4.340 0.000 0.000 0.264 68 Q C -0.824 175.089 176.000 -0.145 0.000 1.008 68 Q CA -1.105 54.623 55.803 -0.124 0.000 0.853 68 Q CB 2.331 31.033 28.738 -0.060 0.000 1.314 68 Q HN 0.476 nan 8.270 nan 0.000 0.448 69 E N 1.718 121.836 120.200 -0.138 0.000 2.183 69 E HA 0.408 4.758 4.350 0.000 0.000 0.271 69 E C -0.720 175.805 176.600 -0.126 0.000 0.919 69 E CA -0.539 55.773 56.400 -0.146 0.000 0.781 69 E CB 2.079 31.651 29.700 -0.213 0.000 1.140 69 E HN 0.442 nan 8.360 nan 0.000 0.402 70 V N -0.039 119.814 119.914 -0.101 0.000 2.919 70 V HA 0.574 4.694 4.120 0.000 0.000 0.316 70 V C 0.067 176.117 176.094 -0.073 0.000 1.077 70 V CA -1.086 61.168 62.300 -0.076 0.000 0.977 70 V CB 1.699 33.492 31.823 -0.049 0.000 1.039 70 V HN 0.676 nan 8.190 nan 0.000 0.441 71 N N 1.072 119.737 118.700 -0.057 0.000 2.443 71 N HA 0.213 4.953 4.740 0.000 0.000 0.294 71 N C 0.496 175.994 175.510 -0.020 0.000 1.289 71 N CA 0.116 53.141 53.050 -0.042 0.000 0.966 71 N CB -0.186 38.278 38.487 -0.037 0.000 1.122 71 N HN 0.796 nan 8.380 nan 0.000 0.569 72 D N -2.004 118.391 120.400 -0.009 0.000 2.264 72 D HA -0.138 4.502 4.640 0.000 0.000 0.208 72 D C 0.830 177.128 176.300 -0.003 0.000 0.966 72 D CA 1.084 55.084 54.000 -0.001 0.000 0.864 72 D CB -0.271 40.532 40.800 0.006 0.000 0.933 72 D HN 0.401 nan 8.370 nan 0.000 0.499 73 Q N -0.157 119.639 119.800 -0.006 0.000 2.365 73 Q HA 0.080 4.420 4.340 0.000 0.000 0.203 73 Q C 0.094 176.089 176.000 -0.007 0.000 0.929 73 Q CA 0.047 55.847 55.803 -0.005 0.000 0.948 73 Q CB -0.226 28.511 28.738 -0.003 0.000 1.043 73 Q HN 0.346 nan 8.270 nan 0.000 0.505 74 N N 1.136 119.829 118.700 -0.012 0.000 2.741 74 N HA -0.198 4.542 4.740 0.000 0.000 0.250 74 N C -0.748 174.751 175.510 -0.018 0.000 1.115 74 N CA 0.821 53.862 53.050 -0.015 0.000 0.724 74 N CB -0.515 37.966 38.487 -0.010 0.000 1.090 74 N HN 0.430 nan 8.380 nan 0.000 0.558 75 R N -1.559 118.929 120.500 -0.021 0.000 2.474 75 R HA 0.650 4.990 4.340 0.000 0.000 0.295 75 R C -0.428 175.848 176.300 -0.040 0.000 0.980 75 R CA -0.883 55.203 56.100 -0.023 0.000 0.934 75 R CB 1.159 31.450 30.300 -0.014 0.000 1.101 75 R HN -0.071 nan 8.270 nan 0.000 0.469 76 V N 4.076 123.964 119.914 -0.044 0.000 2.485 76 V HA -0.026 4.094 4.120 0.000 0.000 0.287 76 V C 0.940 176.987 176.094 -0.079 0.000 1.022 76 V CA -0.019 62.243 62.300 -0.063 0.000 1.067 76 V CB 1.057 32.845 31.823 -0.058 0.000 0.967 76 V HN 0.795 nan 8.190 nan 0.000 0.479 77 V N 4.984 124.838 119.914 -0.099 0.000 2.690 77 V HA 0.209 4.329 4.120 0.000 0.000 0.240 77 V C 0.477 176.495 176.094 -0.126 0.000 1.078 77 V CA 0.704 62.937 62.300 -0.111 0.000 1.102 77 V CB 1.107 32.857 31.823 -0.121 0.000 0.800 77 V HN 0.560 nan 8.190 nan 0.000 0.479 78 V N -0.239 119.595 119.914 -0.133 0.000 2.789 78 V HA 0.909 5.029 4.120 0.000 0.000 0.311 78 V C -1.216 174.819 176.094 -0.098 0.000 1.073 78 V CA 0.046 62.276 62.300 -0.117 0.000 0.921 78 V CB 1.740 33.488 31.823 -0.125 0.000 1.009 78 V HN 0.368 nan 8.190 nan 0.000 0.426 79 A N 6.569 129.350 122.820 -0.066 0.000 2.498 79 A HA 0.967 5.287 4.320 0.000 0.000 0.298 79 A C -1.031 176.561 177.584 0.012 0.000 1.075 79 A CA -0.676 51.335 52.037 -0.043 0.000 0.714 79 A CB 2.060 21.037 19.000 -0.038 0.000 1.299 79 A HN 1.331 nan 8.150 nan 0.000 0.407 80 M N 1.476 121.106 119.600 0.049 0.000 2.324 80 M HA 0.624 5.104 4.480 0.000 0.000 0.288 80 M C -1.288 175.168 176.300 0.259 0.000 1.097 80 M CA -0.079 55.326 55.300 0.176 0.000 0.928 80 M CB 2.007 34.787 32.600 0.299 0.000 1.648 80 M HN 0.698 nan 8.290 nan 0.000 0.460 81 S N 3.224 119.083 115.700 0.265 0.000 2.538 81 S HA 0.884 5.354 4.470 0.000 0.000 0.288 81 S C -1.819 172.961 174.600 0.300 0.000 1.108 81 S CA -0.534 57.855 58.200 0.314 0.000 0.971 81 S CB 1.861 65.142 63.200 0.136 0.000 1.041 81 S HN 0.622 nan 8.310 nan 0.000 0.483 82 V N 4.767 124.901 119.914 0.367 0.000 2.808 82 V HA 0.672 4.792 4.120 0.000 0.000 0.308 82 V C -0.585 175.649 176.094 0.233 0.000 1.099 82 V CA -0.559 61.914 62.300 0.288 0.000 0.920 82 V CB 2.149 34.181 31.823 0.347 0.000 1.014 82 V HN 0.836 nan 8.190 nan 0.000 0.425 83 V N 3.417 123.429 119.914 0.163 0.000 2.919 83 V HA 0.678 4.798 4.120 0.000 0.000 0.316 83 V C -0.673 175.474 176.094 0.088 0.000 1.077 83 V CA -0.930 61.448 62.300 0.130 0.000 0.977 83 V CB 2.136 34.026 31.823 0.112 0.000 1.039 83 V HN 0.713 nan 8.190 nan 0.000 0.441 84 L N 3.615 124.874 121.223 0.060 0.000 2.255 84 L HA 0.489 4.829 4.340 0.000 0.000 0.289 84 L C 0.013 176.906 176.870 0.038 0.000 1.046 84 L CA -0.212 54.652 54.840 0.041 0.000 0.816 84 L CB 0.855 42.921 42.059 0.011 0.000 1.197 84 L HN 0.860 nan 8.230 nan 0.000 0.427 85 N N 2.758 121.480 118.700 0.037 0.000 2.381 85 N HA 0.131 4.871 4.740 0.000 0.000 0.254 85 N C 0.828 176.351 175.510 0.022 0.000 1.264 85 N CA 0.229 53.295 53.050 0.028 0.000 0.942 85 N CB 1.450 39.951 38.487 0.023 0.000 1.190 85 N HN 0.708 nan 8.380 nan 0.000 0.495 86 A N 0.592 123.422 122.820 0.017 0.000 1.972 86 A HA -0.184 4.136 4.320 0.000 0.000 0.219 86 A C 1.438 179.030 177.584 0.013 0.000 1.169 86 A CA 1.694 53.739 52.037 0.014 0.000 0.635 86 A CB -0.373 18.634 19.000 0.012 0.000 0.810 86 A HN 0.828 nan 8.150 nan 0.000 0.446 87 D N -2.307 118.101 120.400 0.014 0.000 2.355 87 D HA 0.195 4.835 4.640 0.000 0.000 0.218 87 D C 1.205 177.517 176.300 0.019 0.000 1.004 87 D CA 1.143 55.152 54.000 0.015 0.000 0.880 87 D CB -0.234 40.574 40.800 0.014 0.000 0.911 87 D HN 0.790 nan 8.370 nan 0.000 0.528 88 G N 0.300 109.114 108.800 0.023 0.000 2.179 88 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 88 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 88 G C 0.092 175.018 174.900 0.045 0.000 0.990 88 G CA 0.084 45.201 45.100 0.029 0.000 0.646 88 G HN 0.437 nan 8.290 nan 0.000 0.517 89 V N 1.398 121.339 119.914 0.045 0.000 2.614 89 V HA 0.551 4.671 4.120 0.000 0.000 0.291 89 V C 0.686 176.828 176.094 0.080 0.000 1.049 89 V CA -0.242 62.096 62.300 0.062 0.000 1.038 89 V CB 1.578 33.424 31.823 0.039 0.000 0.980 89 V HN 0.390 nan 8.190 nan 0.000 0.481 90 V N 7.806 127.804 119.914 0.139 0.000 2.364 90 V HA 0.584 4.704 4.120 0.000 0.000 0.272 90 V C 0.240 176.426 176.094 0.153 0.000 1.036 90 V CA 0.341 62.758 62.300 0.196 0.000 0.880 90 V CB 1.191 33.209 31.823 0.325 0.000 0.991 90 V HN 1.096 nan 8.190 nan 0.000 0.460 91 S N 3.575 119.320 115.700 0.075 0.000 2.661 91 S HA 1.032 5.502 4.470 0.000 0.000 0.285 91 S C -0.233 174.371 174.600 0.006 0.000 1.138 91 S CA 0.030 58.202 58.200 -0.045 0.000 0.855 91 S CB 2.565 65.727 63.200 -0.064 0.000 1.136 91 S HN 1.343 nan 8.310 nan 0.000 0.484 92 G N 0.917 109.686 108.800 -0.051 0.000 2.512 92 G HA2 0.309 4.269 3.960 0.000 0.000 0.181 92 G HA3 0.309 4.269 3.960 0.000 0.000 0.181 92 G C -2.200 172.683 174.900 -0.028 0.000 1.173 92 G CA -0.687 44.414 45.100 0.002 0.000 0.988 92 G HN 0.792 nan 8.290 nan 0.000 0.485 93 N N -0.307 118.404 118.700 0.018 0.000 2.235 93 N HA 0.605 5.345 4.740 0.000 0.000 0.293 93 N C -1.698 173.841 175.510 0.047 0.000 1.083 93 N CA -0.409 52.642 53.050 0.001 0.000 0.801 93 N CB 2.681 41.153 38.487 -0.026 0.000 1.559 93 N HN 0.578 nan 8.380 nan 0.000 0.472 94 L N 1.130 122.370 121.223 0.029 0.000 2.322 94 L HA 0.533 4.873 4.340 0.000 0.000 0.281 94 L C -0.437 176.430 176.870 -0.005 0.000 1.014 94 L CA -0.024 54.843 54.840 0.045 0.000 0.815 94 L CB 1.420 43.518 42.059 0.064 0.000 1.247 94 L HN 0.448 nan 8.230 nan 0.000 0.421 95 T N 5.304 119.846 114.554 -0.021 0.000 2.743 95 T HA 0.580 4.930 4.350 0.000 0.000 0.292 95 T C -0.189 174.458 174.700 -0.088 0.000 0.972 95 T CA -0.376 61.682 62.100 -0.069 0.000 0.967 95 T CB 0.915 69.731 68.868 -0.086 0.000 0.926 95 T HN 0.570 nan 8.240 nan 0.000 0.459 96 V N 2.051 121.900 119.914 -0.107 0.000 2.994 96 V HA 0.795 4.915 4.120 0.000 0.000 0.318 96 V C -2.815 173.171 176.094 -0.181 0.000 1.085 96 V CA -3.192 59.043 62.300 -0.108 0.000 0.998 96 V CB 1.125 32.912 31.823 -0.061 0.000 1.063 96 V HN 0.455 nan 8.190 nan 0.000 0.447 97 P HA 0.261 nan 4.420 nan 0.000 0.271 97 P C -0.698 176.505 177.300 -0.160 0.000 1.244 97 P CA -0.097 62.892 63.100 -0.185 0.000 0.793 97 P CB 0.121 31.777 31.700 -0.073 0.000 0.984 98 F N -0.176 119.767 119.950 -0.013 0.000 2.440 98 F HA 0.384 4.911 4.527 0.000 0.000 0.323 98 F C 1.984 177.779 175.800 -0.008 0.000 1.192 98 F CA 1.268 59.261 58.000 -0.011 0.000 1.252 98 F CB -0.726 38.267 39.000 -0.011 0.000 1.214 98 F HN 0.637 nan 8.300 nan 0.000 0.578 99 G N 1.176 110.109 108.800 0.220 0.000 2.157 99 G HA2 -0.218 3.742 3.960 0.000 0.000 0.248 99 G HA3 -0.218 3.742 3.960 0.000 0.000 0.248 99 G C -0.182 174.761 174.900 0.072 0.000 0.979 99 G CA -0.439 44.727 45.100 0.110 0.000 0.650 99 G HN 0.354 nan 8.290 nan 0.000 0.529 100 I N 1.042 121.655 120.570 0.072 0.000 2.395 100 I HA 0.356 4.526 4.170 0.000 0.000 0.289 100 I C 0.807 176.948 176.117 0.040 0.000 1.023 100 I CA -1.580 59.746 61.300 0.043 0.000 1.350 100 I CB 1.134 39.151 38.000 0.028 0.000 1.409 100 I HN 0.098 nan 8.210 nan 0.000 0.507 101 L N 7.839 129.079 121.223 0.029 0.000 2.597 101 L HA 0.039 4.379 4.340 0.000 0.000 0.271 101 L C 0.977 177.860 176.870 0.021 0.000 1.157 101 L CA 0.775 55.629 54.840 0.024 0.000 0.928 101 L CB 0.663 42.734 42.059 0.020 0.000 1.216 101 L HN 0.481 nan 8.230 nan 0.000 0.481 102 V N 3.448 123.375 119.914 0.022 0.000 2.667 102 V HA -0.165 3.955 4.120 0.000 0.000 0.252 102 V C 2.075 178.176 176.094 0.012 0.000 1.065 102 V CA 1.809 64.120 62.300 0.019 0.000 1.083 102 V CB -0.076 31.760 31.823 0.022 0.000 0.692 102 V HN 1.067 nan 8.190 nan 0.000 0.468 103 S N -1.427 114.280 115.700 0.012 0.000 2.489 103 S HA 0.053 4.523 4.470 0.000 0.000 0.228 103 S C 0.863 175.468 174.600 0.009 0.000 0.995 103 S CA 0.251 58.456 58.200 0.009 0.000 0.934 103 S CB -0.075 63.130 63.200 0.008 0.000 0.771 103 S HN 0.538 nan 8.310 nan 0.000 0.522 104 K N 2.266 122.672 120.400 0.011 0.000 2.123 104 K HA 0.498 4.818 4.320 0.000 0.000 0.259 104 K C -2.895 173.712 176.600 0.013 0.000 0.960 104 K CA -2.325 53.969 56.287 0.012 0.000 0.872 104 K CB 0.929 33.438 32.500 0.015 0.000 1.079 104 K HN 0.107 nan 8.250 nan 0.000 0.440 105 P HA 0.114 nan 4.420 nan 0.000 0.274 105 P C -0.855 176.456 177.300 0.017 0.000 1.246 105 P CA -0.587 62.520 63.100 0.012 0.000 0.795 105 P CB 0.588 32.295 31.700 0.013 0.000 1.006 106 V N 2.097 122.021 119.914 0.016 0.000 2.370 106 V HA 0.352 4.472 4.120 0.000 0.000 0.279 106 V C 0.615 176.730 176.094 0.035 0.000 1.029 106 V CA -0.472 61.843 62.300 0.025 0.000 0.870 106 V CB 0.659 32.493 31.823 0.019 0.000 0.984 106 V HN 0.440 nan 8.190 nan 0.000 0.451 107 R N 4.184 124.714 120.500 0.050 0.000 2.294 107 R HA 0.656 4.996 4.340 0.000 0.000 0.319 107 R C -1.558 174.800 176.300 0.097 0.000 0.984 107 R CA -0.679 55.461 56.100 0.067 0.000 0.861 107 R CB 1.039 31.376 30.300 0.063 0.000 1.104 107 R HN 0.570 nan 8.270 nan 0.000 0.451 108 L N 3.545 124.844 121.223 0.127 0.000 2.313 108 L HA 0.419 4.759 4.340 0.000 0.000 0.283 108 L C -0.508 176.517 176.870 0.258 0.000 1.013 108 L CA -0.030 54.927 54.840 0.194 0.000 0.816 108 L CB 1.801 43.991 42.059 0.220 0.000 1.236 108 L HN 0.597 nan 8.230 nan 0.000 0.419 109 Q N 2.361 122.288 119.800 0.213 0.000 2.305 109 Q HA 0.522 4.862 4.340 0.000 0.000 0.271 109 Q C -1.610 174.433 176.000 0.072 0.000 1.046 109 Q CA -0.731 55.160 55.803 0.146 0.000 0.798 109 Q CB 2.454 31.247 28.738 0.092 0.000 1.286 109 Q HN 0.409 nan 8.270 nan 0.000 0.435 110 V N 5.362 125.240 119.914 -0.060 0.000 2.415 110 V HA 0.079 4.199 4.120 0.000 0.000 0.267 110 V C 0.456 176.499 176.094 -0.085 0.000 1.042 110 V CA 0.154 62.377 62.300 -0.128 0.000 1.000 110 V CB 0.285 31.919 31.823 -0.315 0.000 1.015 110 V HN 0.985 nan 8.190 nan 0.000 0.478 111 D N 4.211 124.589 120.400 -0.037 0.000 3.771 111 D HA -0.285 4.355 4.640 0.000 0.000 0.145 111 D C 0.811 177.089 176.300 -0.036 0.000 0.892 111 D CA 1.981 55.953 54.000 -0.047 0.000 1.080 111 D CB -0.131 40.618 40.800 -0.084 0.000 0.498 111 D HN 0.831 nan 8.370 nan 0.000 0.499 112 E N 0.859 121.028 120.200 -0.051 0.000 2.685 112 E HA 0.422 4.772 4.350 0.000 0.000 0.208 112 E C 0.671 177.247 176.600 -0.040 0.000 0.996 112 E CA 0.098 56.477 56.400 -0.035 0.000 1.054 112 E CB 0.788 30.466 29.700 -0.036 0.000 1.075 112 E HN 0.344 nan 8.360 nan 0.000 0.460 113 G N 0.684 109.449 108.800 -0.058 0.000 2.508 113 G HA2 0.048 4.008 3.960 0.000 0.000 0.278 113 G HA3 0.048 4.008 3.960 0.000 0.000 0.278 113 G C 0.486 175.352 174.900 -0.056 0.000 1.389 113 G CA -0.390 44.670 45.100 -0.068 0.000 1.050 113 G HN 0.035 nan 8.290 nan 0.000 0.522 114 K N -0.269 120.093 120.400 -0.063 0.000 2.404 114 K HA 0.303 4.623 4.320 0.000 0.000 0.194 114 K C 0.917 177.497 176.600 -0.033 0.000 1.023 114 K CA 0.194 56.459 56.287 -0.036 0.000 1.094 114 K CB 0.765 33.247 32.500 -0.030 0.000 0.841 114 K HN 0.339 nan 8.250 nan 0.000 0.523 115 A N 1.925 124.685 122.820 -0.101 0.000 2.539 115 A HA 0.299 4.619 4.320 0.000 0.000 0.306 115 A C -0.363 177.266 177.584 0.075 0.000 1.392 115 A CA -0.251 51.700 52.037 -0.143 0.000 1.060 115 A CB -0.019 18.620 19.000 -0.602 0.000 1.134 115 A HN -0.015 nan 8.150 nan 0.000 0.542 116 V N 4.830 124.882 119.914 0.231 0.000 2.444 116 V HA 0.404 4.524 4.120 0.000 0.000 0.294 116 V C -0.126 176.130 176.094 0.271 0.000 1.022 116 V CA -0.285 62.167 62.300 0.254 0.000 0.850 116 V CB 1.503 33.402 31.823 0.126 0.000 0.992 116 V HN 0.764 nan 8.190 nan 0.000 0.426 117 I N 3.725 124.433 120.570 0.230 0.000 2.441 117 I HA 0.483 4.653 4.170 0.000 0.000 0.295 117 I C -0.129 176.015 176.117 0.046 0.000 0.994 117 I CA -0.409 60.924 61.300 0.055 0.000 1.144 117 I CB 2.124 40.036 38.000 -0.147 0.000 1.314 117 I HN 0.622 nan 8.210 nan 0.000 0.445 118 E N 4.040 124.252 120.200 0.019 0.000 2.155 118 E HA 0.446 4.796 4.350 0.000 0.000 0.264 118 E C -0.989 175.606 176.600 -0.010 0.000 0.886 118 E CA -0.226 56.183 56.400 0.015 0.000 0.752 118 E CB 1.985 31.698 29.700 0.022 0.000 1.133 118 E HN 0.582 nan 8.360 nan 0.000 0.414 119 T N 1.394 115.940 114.554 -0.013 0.000 2.669 119 T HA 0.855 5.205 4.350 0.000 0.000 0.283 119 T C -0.677 174.014 174.700 -0.016 0.000 1.019 119 T CA -0.290 61.793 62.100 -0.028 0.000 1.039 119 T CB 1.645 70.478 68.868 -0.059 0.000 1.374 119 T HN 0.490 nan 8.240 nan 0.000 0.523 120 G N 0.242 109.030 108.800 -0.021 0.000 2.694 120 G HA2 0.642 4.602 3.960 0.000 0.000 0.290 120 G HA3 0.642 4.602 3.960 0.000 0.000 0.290 120 G C -1.166 173.724 174.900 -0.015 0.000 1.386 120 G CA -0.900 44.193 45.100 -0.012 0.000 0.872 120 G HN 0.867 nan 8.290 nan 0.000 0.475 121 I N 0.780 121.345 120.570 -0.008 0.000 2.556 121 I HA 0.136 4.306 4.170 0.000 0.000 0.284 121 I C 1.774 177.886 176.117 -0.008 0.000 1.114 121 I CA -0.094 61.201 61.300 -0.008 0.000 1.418 121 I CB 1.485 39.486 38.000 0.002 0.000 1.394 121 I HN 0.709 nan 8.210 nan 0.000 0.552 122 R N 3.537 124.029 120.500 -0.014 0.000 2.090 122 R HA 0.085 4.425 4.340 0.000 0.000 0.219 122 R C 0.527 176.824 176.300 -0.005 0.000 1.100 122 R CA 0.902 56.994 56.100 -0.013 0.000 0.991 122 R CB 0.478 30.765 30.300 -0.022 0.000 0.893 122 R HN 0.747 nan 8.270 nan 0.000 0.443 123 T N -1.557 112.996 114.554 -0.001 0.000 2.749 123 T HA 0.425 4.775 4.350 0.000 0.000 0.310 123 T C -1.831 172.882 174.700 0.022 0.000 1.496 123 T CA -0.819 61.288 62.100 0.011 0.000 1.006 123 T CB 1.180 70.051 68.868 0.006 0.000 1.457 123 T HN 0.221 nan 8.240 nan 0.000 0.497 124 c N 2.525 121.157 118.600 0.053 0.000 2.507 124 c HA 0.948 5.518 4.570 0.000 0.000 0.319 124 c C 0.225 174.382 174.090 0.112 0.000 1.208 124 c CA -0.709 55.677 56.329 0.095 0.000 1.619 124 c CB 0.531 43.164 42.510 0.205 0.000 2.230 124 c HN 0.850 nan 8.230 nan 0.000 0.492 125 V N -0.132 119.848 119.914 0.110 0.000 3.155 125 V HA 0.639 4.759 4.120 0.000 0.000 0.313 125 V C -2.405 173.809 176.094 0.201 0.000 1.162 125 V CA -1.914 60.447 62.300 0.103 0.000 1.048 125 V CB 0.777 32.619 31.823 0.032 0.000 1.092 125 V HN 0.534 nan 8.190 nan 0.000 0.447 126 P HA -0.107 nan 4.420 nan 0.000 0.217 126 P C 1.411 178.832 177.300 0.202 0.000 1.148 126 P CA 2.350 65.590 63.100 0.234 0.000 0.828 126 P CB 0.001 31.767 31.700 0.110 0.000 0.783 127 A N -1.523 121.323 122.820 0.042 0.000 2.119 127 A HA 0.393 4.713 4.320 0.000 0.000 0.217 127 A C 1.242 178.677 177.584 -0.250 0.000 1.153 127 A CA 1.432 53.431 52.037 -0.063 0.000 0.692 127 A CB -0.791 18.172 19.000 -0.061 0.000 0.799 127 A HN 0.370 nan 8.150 nan 0.000 0.458 128 G N -2.775 105.788 108.800 -0.395 0.000 2.340 128 G HA2 0.195 4.155 3.960 0.000 0.000 0.282 128 G HA3 0.195 4.155 3.960 0.000 0.000 0.282 128 G C -0.900 173.767 174.900 -0.388 0.000 1.312 128 G CA -0.345 44.285 45.100 -0.783 0.000 0.942 128 G HN 0.491 nan 8.290 nan 0.000 0.495 129 c N 1.004 119.415 118.600 -0.314 0.000 2.369 129 c HA 0.658 5.228 4.570 0.000 0.000 0.358 129 c C 0.500 174.539 174.090 -0.085 0.000 1.274 129 c CA -0.650 55.611 56.329 -0.113 0.000 1.935 129 c CB -0.274 42.204 42.510 -0.054 0.000 2.431 129 c HN 0.486 nan 8.230 nan 0.000 0.545 130 I N 4.416 124.956 120.570 -0.049 0.000 2.315 130 I HA 0.285 4.455 4.170 0.000 0.000 0.291 130 I C -0.031 176.066 176.117 -0.034 0.000 1.006 130 I CA -0.107 61.167 61.300 -0.044 0.000 1.265 130 I CB 0.888 38.864 38.000 -0.039 0.000 1.387 130 I HN 0.309 nan 8.210 nan 0.000 0.475 131 V N 9.096 128.990 119.914 -0.033 0.000 2.313 131 V HA 0.307 4.427 4.120 0.000 0.000 0.278 131 V C -2.242 173.825 176.094 -0.045 0.000 1.017 131 V CA -1.746 60.535 62.300 -0.031 0.000 0.823 131 V CB 1.513 33.325 31.823 -0.019 0.000 1.010 131 V HN 0.563 nan 8.190 nan 0.000 0.443 132 P HA 0.410 nan 4.420 nan 0.000 0.276 132 P C -0.687 176.530 177.300 -0.139 0.000 1.230 132 P CA -0.016 63.032 63.100 -0.086 0.000 0.776 132 P CB 0.569 32.223 31.700 -0.077 0.000 0.888 133 I N -0.218 120.224 120.570 -0.213 0.000 2.582 133 I HA 0.659 4.829 4.170 0.000 0.000 0.292 133 I C -1.047 174.738 176.117 -0.552 0.000 1.066 133 I CA -1.235 59.815 61.300 -0.418 0.000 1.053 133 I CB 2.475 40.169 38.000 -0.512 0.000 1.241 133 I HN -0.079 nan 8.210 nan 0.000 0.421 134 V N 5.765 125.323 119.914 -0.594 0.000 2.531 134 V HA 0.492 4.612 4.120 0.000 0.000 0.301 134 V C -0.776 175.013 176.094 -0.509 0.000 1.034 134 V CA -0.337 61.688 62.300 -0.458 0.000 0.865 134 V CB 1.724 33.421 31.823 -0.211 0.000 0.995 134 V HN 0.540 nan 8.190 nan 0.000 0.424 135 F N 3.160 123.079 119.950 -0.053 0.000 2.427 135 F HA 0.488 5.015 4.527 0.000 0.000 0.346 135 F C 0.582 176.397 175.800 0.025 0.000 1.120 135 F CA -0.983 56.987 58.000 -0.050 0.000 1.033 135 F CB 1.408 40.432 39.000 0.041 0.000 1.126 135 F HN 0.664 nan 8.300 nan 0.000 0.462 136 D N 2.064 122.599 120.400 0.224 0.000 2.398 136 D HA 0.129 4.770 4.640 0.000 0.000 0.247 136 D C 0.893 177.299 176.300 0.177 0.000 1.227 136 D CA -0.628 53.469 54.000 0.162 0.000 0.980 136 D CB 0.798 41.668 40.800 0.118 0.000 1.106 136 D HN 0.231 nan 8.370 nan 0.000 0.493 137 K N 0.264 120.733 120.400 0.116 0.000 2.113 137 K HA -0.238 4.082 4.320 0.000 0.000 0.208 137 K C 1.566 178.213 176.600 0.078 0.000 1.047 137 K CA 1.211 57.550 56.287 0.087 0.000 0.928 137 K CB -0.662 31.872 32.500 0.056 0.000 0.716 137 K HN 0.618 nan 8.250 nan 0.000 0.446 138 N N -0.048 118.703 118.700 0.085 0.000 2.188 138 N HA -0.181 4.559 4.740 0.000 0.000 0.184 138 N C 1.837 177.374 175.510 0.046 0.000 1.018 138 N CA 0.826 53.909 53.050 0.055 0.000 0.858 138 N CB -0.041 38.481 38.487 0.059 0.000 0.989 138 N HN 0.178 nan 8.380 nan 0.000 0.426 139 Y N 1.360 121.663 120.300 0.005 0.000 2.263 139 Y HA -0.052 4.498 4.550 0.000 0.000 0.292 139 Y C 2.370 178.181 175.900 -0.149 0.000 1.130 139 Y CA 0.806 58.882 58.100 -0.039 0.000 1.179 139 Y CB -0.235 38.267 38.460 0.070 0.000 0.998 139 Y HN -0.145 nan 8.280 nan 0.000 0.532 140 V N -0.005 119.977 119.914 0.114 0.000 2.332 140 V HA -0.387 3.733 4.120 0.000 0.000 0.248 140 V C 2.566 178.622 176.094 -0.065 0.000 1.055 140 V CA 1.911 64.225 62.300 0.023 0.000 1.038 140 V CB -1.470 30.427 31.823 0.123 0.000 0.651 140 V HN 0.527 nan 8.190 nan 0.000 0.450 141 A N -0.261 122.529 122.820 -0.050 0.000 1.933 141 A HA -0.104 4.216 4.320 0.000 0.000 0.218 141 A C 2.389 179.885 177.584 -0.146 0.000 1.175 141 A CA 2.062 54.054 52.037 -0.074 0.000 0.628 141 A CB -0.670 18.302 19.000 -0.047 0.000 0.814 141 A HN 0.589 nan 8.150 nan 0.000 0.444 142 A N -0.852 121.834 122.820 -0.225 0.000 1.929 142 A HA 0.074 4.394 4.320 0.000 0.000 0.216 142 A C 1.948 179.312 177.584 -0.368 0.000 1.176 142 A CA 1.449 53.302 52.037 -0.307 0.000 0.628 142 A CB -0.431 18.303 19.000 -0.443 0.000 0.816 142 A HN 0.374 nan 8.150 nan 0.000 0.444 143 L N 0.049 120.984 121.223 -0.480 0.000 2.083 143 L HA -0.102 4.238 4.340 0.000 0.000 0.209 143 L C 2.533 179.064 176.870 -0.565 0.000 1.083 143 L CA 1.690 56.105 54.840 -0.709 0.000 0.752 143 L CB -0.974 40.362 42.059 -1.205 0.000 0.899 143 L HN 0.391 nan 8.230 nan 0.000 0.433 144 R N -1.145 119.183 120.500 -0.286 0.000 2.115 144 R HA 0.000 4.340 4.340 0.000 0.000 0.226 144 R C 1.988 178.236 176.300 -0.086 0.000 1.100 144 R CA 1.106 57.157 56.100 -0.082 0.000 0.980 144 R CB -0.333 29.960 30.300 -0.011 0.000 0.875 144 R HN 0.320 nan 8.270 nan 0.000 0.445 145 A N 0.879 123.625 122.820 -0.123 0.000 2.195 145 A HA 0.218 4.538 4.320 0.000 0.000 0.210 145 A C 1.129 178.654 177.584 -0.098 0.000 1.165 145 A CA 0.386 52.367 52.037 -0.094 0.000 0.806 145 A CB 0.079 19.023 19.000 -0.094 0.000 0.847 145 A HN 0.315 nan 8.150 nan 0.000 0.482 146 G N -1.113 107.604 108.800 -0.137 0.000 2.528 146 G HA2 0.436 4.396 3.960 0.000 0.000 0.289 146 G HA3 0.436 4.396 3.960 0.000 0.000 0.289 146 G C 0.424 175.295 174.900 -0.048 0.000 1.192 146 G CA -0.277 44.753 45.100 -0.115 0.000 0.921 146 G HN 0.238 nan 8.290 nan 0.000 0.512 147 K N -1.606 118.786 120.400 -0.013 0.000 2.325 147 K HA 0.163 4.483 4.320 0.000 0.000 0.203 147 K C 0.274 177.033 176.600 0.265 0.000 1.128 147 K CA 0.319 56.651 56.287 0.075 0.000 0.931 147 K CB 0.429 32.913 32.500 -0.027 0.000 1.125 147 K HN 0.575 nan 8.250 nan 0.000 0.487 148 H N -0.124 118.911 119.070 -0.058 0.000 2.600 148 H HA 0.236 4.792 4.556 0.000 0.000 0.357 148 H C -1.592 173.743 175.328 0.011 0.000 1.106 148 H CA -1.100 54.930 56.048 -0.031 0.000 1.193 148 H CB 2.251 31.916 29.762 -0.163 0.000 1.594 148 H HN -0.114 nan 8.280 nan 0.000 0.526 149 L N 4.437 125.766 121.223 0.176 0.000 2.270 149 L HA 0.233 4.574 4.340 0.000 0.000 0.286 149 L C -0.312 176.686 176.870 0.214 0.000 1.059 149 L CA -0.281 54.652 54.840 0.155 0.000 0.839 149 L CB -0.037 42.114 42.059 0.154 0.000 1.221 149 L HN 0.425 nan 8.230 nan 0.000 0.431 150 K N 4.870 125.386 120.400 0.192 0.000 2.298 150 K HA 0.438 4.758 4.320 0.000 0.000 0.280 150 K C -1.017 175.687 176.600 0.173 0.000 1.032 150 K CA -0.671 55.741 56.287 0.208 0.000 0.958 150 K CB 0.983 33.578 32.500 0.159 0.000 0.978 150 K HN 0.348 nan 8.250 nan 0.000 0.472 151 L N 1.719 123.039 121.223 0.160 0.000 2.334 151 L HA 0.598 4.938 4.340 0.000 0.000 0.276 151 L C -0.265 176.660 176.870 0.092 0.000 1.014 151 L CA -0.725 54.184 54.840 0.114 0.000 0.815 151 L CB 1.342 43.452 42.059 0.085 0.000 1.268 151 L HN 0.765 nan 8.230 nan 0.000 0.428 152 A N 5.090 127.955 122.820 0.075 0.000 2.381 152 A HA 0.919 5.239 4.320 0.000 0.000 0.299 152 A C -0.554 177.057 177.584 0.045 0.000 1.049 152 A CA -0.468 51.604 52.037 0.060 0.000 0.715 152 A CB 1.605 20.641 19.000 0.060 0.000 1.222 152 A HN 0.763 nan 8.150 nan 0.000 0.428 153 M N 0.030 119.652 119.600 0.036 0.000 2.843 153 M HA 0.719 5.199 4.480 0.000 0.000 0.273 153 M C -1.193 175.122 176.300 0.026 0.000 1.286 153 M CA -0.561 54.756 55.300 0.028 0.000 0.807 153 M CB 1.770 34.383 32.600 0.022 0.000 1.684 153 M HN 0.320 nan 8.290 nan 0.000 0.458 154 T N 1.799 116.367 114.554 0.023 0.000 2.797 154 T HA 0.643 4.993 4.350 0.000 0.000 0.279 154 T C -0.158 174.555 174.700 0.022 0.000 0.991 154 T CA -0.525 61.588 62.100 0.022 0.000 0.979 154 T CB 1.136 70.016 68.868 0.020 0.000 0.943 154 T HN 0.493 nan 8.240 nan 0.000 0.444 155 I N 2.332 122.915 120.570 0.022 0.000 2.496 155 I HA 0.341 4.511 4.170 0.000 0.000 0.285 155 I C 0.928 177.059 176.117 0.023 0.000 1.080 155 I CA -0.645 60.670 61.300 0.024 0.000 1.404 155 I CB 0.788 38.802 38.000 0.023 0.000 1.403 155 I HN 0.685 nan 8.210 nan 0.000 0.539 156 A N 6.343 129.179 122.820 0.026 0.000 2.906 156 A HA 0.642 4.962 4.320 0.000 0.000 0.289 156 A C 0.236 177.831 177.584 0.018 0.000 1.675 156 A CA -0.023 52.027 52.037 0.022 0.000 1.372 156 A CB -0.644 18.370 19.000 0.024 0.000 1.091 156 A HN 0.827 nan 8.150 nan 0.000 0.579 157 A N 2.972 125.801 122.820 0.015 0.000 2.594 157 A HA 0.825 5.145 4.320 0.000 0.000 0.291 157 A C -3.147 174.443 177.584 0.011 0.000 1.105 157 A CA -1.661 50.383 52.037 0.013 0.000 0.694 157 A CB 0.749 19.758 19.000 0.014 0.000 1.291 157 A HN 0.371 nan 8.150 nan 0.000 0.410 158 P HA 0.329 nan 4.420 nan 0.000 0.260 158 P C 1.011 178.316 177.300 0.009 0.000 1.185 158 P CA 2.137 65.241 63.100 0.008 0.000 0.763 158 P CB 0.529 32.233 31.700 0.006 0.000 0.776 159 G N 2.639 111.444 108.800 0.009 0.000 2.232 159 G HA2 -0.269 3.691 3.960 0.000 0.000 0.226 159 G HA3 -0.269 3.691 3.960 0.000 0.000 0.226 159 G C 0.059 174.965 174.900 0.011 0.000 0.996 159 G CA 0.034 45.140 45.100 0.010 0.000 0.626 159 G HN 0.561 nan 8.290 nan 0.000 0.509 160 E N 0.125 120.332 120.200 0.012 0.000 2.291 160 E HA -0.146 4.204 4.350 0.000 0.000 0.181 160 E C -2.278 174.332 176.600 0.015 0.000 1.480 160 E CA 0.570 56.978 56.400 0.014 0.000 0.674 160 E CB -0.991 28.717 29.700 0.013 0.000 1.108 160 E HN 0.575 nan 8.360 nan 0.000 0.357 161 P HA 0.183 nan 4.420 nan 0.000 0.274 161 P C -2.395 174.917 177.300 0.020 0.000 1.231 161 P CA -1.246 61.864 63.100 0.017 0.000 0.790 161 P CB 0.326 32.036 31.700 0.017 0.000 0.951 162 P HA 0.222 nan 4.420 nan 0.000 0.277 162 P C -1.151 176.165 177.300 0.026 0.000 1.240 162 P CA -0.287 62.828 63.100 0.025 0.000 0.798 162 P CB 0.655 32.371 31.700 0.027 0.000 0.979 163 L N 3.363 124.603 121.223 0.028 0.000 2.318 163 L HA 0.434 4.774 4.340 0.000 0.000 0.277 163 L C 0.292 177.185 176.870 0.038 0.000 1.008 163 L CA 0.178 55.035 54.840 0.028 0.000 0.846 163 L CB 0.324 42.394 42.059 0.020 0.000 1.220 163 L HN 0.168 nan 8.230 nan 0.000 0.423 164 N N 1.538 120.267 118.700 0.048 0.000 2.159 164 N HA 0.055 4.795 4.740 0.000 0.000 0.217 164 N C 0.183 175.753 175.510 0.099 0.000 1.223 164 N CA 0.386 53.477 53.050 0.068 0.000 0.896 164 N CB 0.546 39.069 38.487 0.061 0.000 1.064 164 N HN 0.716 nan 8.380 nan 0.000 0.518 165 D N -0.295 120.159 120.400 0.091 0.000 2.339 165 D HA 0.041 4.681 4.640 0.000 0.000 0.217 165 D C 0.264 176.644 176.300 0.135 0.000 1.050 165 D CA -0.107 53.976 54.000 0.139 0.000 0.856 165 D CB 0.145 41.008 40.800 0.104 0.000 0.922 165 D HN -0.059 nan 8.370 nan 0.000 0.518 166 L N 0.991 122.244 121.223 0.051 0.000 2.357 166 L HA 0.512 4.852 4.340 0.000 0.000 0.273 166 L C -0.239 176.654 176.870 0.038 0.000 1.080 166 L CA -0.695 54.082 54.840 -0.105 0.000 0.803 166 L CB 0.619 42.620 42.059 -0.096 0.000 1.174 166 L HN 0.093 nan 8.230 nan 0.000 0.443 167 F N 0.357 120.303 119.950 -0.007 0.000 2.741 167 F HA 0.788 5.315 4.527 0.000 0.000 0.313 167 F C -1.203 174.563 175.800 -0.055 0.000 1.153 167 F CA -1.351 56.636 58.000 -0.022 0.000 0.931 167 F CB 1.089 40.056 39.000 -0.056 0.000 1.335 167 F HN 0.011 nan 8.300 nan 0.000 0.460 168 V N 1.707 121.766 119.914 0.242 0.000 2.495 168 V HA 0.393 4.513 4.120 0.000 0.000 0.298 168 V C -0.548 175.672 176.094 0.209 0.000 1.031 168 V CA -0.742 61.664 62.300 0.176 0.000 0.871 168 V CB 1.535 33.485 31.823 0.212 0.000 0.988 168 V HN 0.789 nan 8.190 nan 0.000 0.432 169 Q N 3.470 123.361 119.800 0.151 0.000 2.304 169 Q HA 0.394 4.734 4.340 0.000 0.000 0.260 169 Q C 0.252 176.482 176.000 0.383 0.000 0.965 169 Q CA -0.157 55.724 55.803 0.130 0.000 0.898 169 Q CB 1.345 30.134 28.738 0.085 0.000 1.196 169 Q HN 0.645 nan 8.270 nan 0.000 0.402 170 L N 1.538 122.981 121.223 0.366 0.000 2.667 170 L HA 0.130 4.470 4.340 0.000 0.000 0.232 170 L C 0.682 177.782 176.870 0.383 0.000 1.138 170 L CA -0.203 54.900 54.840 0.437 0.000 0.921 170 L CB 0.014 42.148 42.059 0.124 0.000 1.180 170 L HN 0.648 nan 8.230 nan 0.000 0.487 171 N N 1.502 120.416 118.700 0.358 0.000 2.429 171 N HA 0.018 4.758 4.740 0.000 0.000 0.271 171 N C 0.998 176.727 175.510 0.366 0.000 1.272 171 N CA 1.242 54.457 53.050 0.275 0.000 0.921 171 N CB 0.795 39.402 38.487 0.200 0.000 1.128 171 N HN 0.391 nan 8.380 nan 0.000 0.481 172 G N 3.928 112.877 108.800 0.248 0.000 2.179 172 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 172 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 172 G C 0.539 175.459 174.900 0.033 0.000 0.990 172 G CA 0.174 45.407 45.100 0.221 0.000 0.646 172 G HN 0.604 nan 8.290 nan 0.000 0.517 173 F N 2.132 121.906 119.950 -0.295 0.000 2.069 173 F HA -0.027 4.500 4.527 0.000 0.000 0.298 173 F C 2.689 178.250 175.800 -0.398 0.000 1.113 173 F CA 2.821 60.415 58.000 -0.677 0.000 1.214 173 F CB -0.283 38.338 39.000 -0.631 0.000 0.978 173 F HN 0.261 nan 8.300 nan 0.000 0.474 174 S N 0.239 115.951 115.700 0.021 0.000 2.356 174 S HA -0.221 4.249 4.470 0.000 0.000 0.223 174 S C 1.951 176.458 174.600 -0.156 0.000 1.032 174 S CA 1.799 59.985 58.200 -0.024 0.000 1.005 174 S CB -0.519 62.689 63.200 0.014 0.000 0.867 174 S HN 0.480 nan 8.310 nan 0.000 0.449 175 N N 1.549 120.162 118.700 -0.145 0.000 2.188 175 N HA 0.051 4.791 4.740 0.000 0.000 0.184 175 N C 1.819 176.998 175.510 -0.551 0.000 1.018 175 N CA 1.266 54.180 53.050 -0.228 0.000 0.858 175 N CB -0.779 37.684 38.487 -0.040 0.000 0.989 175 N HN 0.512 nan 8.380 nan 0.000 0.426 176 A N 0.615 123.131 122.820 -0.508 0.000 1.969 176 A HA -0.040 4.280 4.320 0.000 0.000 0.218 176 A C 2.171 179.440 177.584 -0.524 0.000 1.169 176 A CA 0.748 52.428 52.037 -0.596 0.000 0.635 176 A CB -0.501 18.329 19.000 -0.283 0.000 0.810 176 A HN 0.207 nan 8.150 nan 0.000 0.445 177 L N 0.324 121.228 121.223 -0.532 0.000 2.109 177 L HA -0.088 4.252 4.340 0.000 0.000 0.207 177 L C 1.732 178.438 176.870 -0.274 0.000 1.086 177 L CA 1.869 56.457 54.840 -0.419 0.000 0.760 177 L CB -0.794 41.008 42.059 -0.430 0.000 0.910 177 L HN 0.296 nan 8.230 nan 0.000 0.437 178 N N -0.120 118.419 118.700 -0.268 0.000 2.149 178 N HA -0.218 4.522 4.740 0.000 0.000 0.188 178 N C 1.984 177.366 175.510 -0.213 0.000 1.019 178 N CA 1.179 54.108 53.050 -0.201 0.000 0.857 178 N CB -0.345 38.034 38.487 -0.179 0.000 0.997 178 N HN 0.227 nan 8.380 nan 0.000 0.426 179 R N 0.733 121.035 120.500 -0.331 0.000 2.092 179 R HA 0.066 4.406 4.340 0.000 0.000 0.231 179 R C 1.804 178.004 176.300 -0.167 0.000 1.119 179 R CA 0.775 56.708 56.100 -0.278 0.000 0.970 179 R CB -0.814 29.197 30.300 -0.482 0.000 0.864 179 R HN 0.091 nan 8.270 nan 0.000 0.440 180 L N 0.190 121.305 121.223 -0.180 0.000 2.083 180 L HA -0.025 4.315 4.340 0.000 0.000 0.209 180 L C 2.093 178.918 176.870 -0.075 0.000 1.083 180 L CA 1.524 56.299 54.840 -0.109 0.000 0.752 180 L CB -0.403 41.586 42.059 -0.117 0.000 0.899 180 L HN 0.227 nan 8.230 nan 0.000 0.433 181 I N -1.208 119.310 120.570 -0.088 0.000 2.252 181 I HA -0.282 3.888 4.170 0.000 0.000 0.245 181 I C 2.517 178.606 176.117 -0.046 0.000 1.102 181 I CA 1.169 62.434 61.300 -0.058 0.000 1.385 181 I CB -0.530 37.434 38.000 -0.060 0.000 1.064 181 I HN 0.214 nan 8.210 nan 0.000 0.414 182 A N 0.614 123.399 122.820 -0.057 0.000 1.972 182 A HA -0.119 4.201 4.320 0.000 0.000 0.219 182 A C 2.262 179.830 177.584 -0.026 0.000 1.169 182 A CA 1.333 53.346 52.037 -0.040 0.000 0.635 182 A CB -0.735 18.237 19.000 -0.045 0.000 0.810 182 A HN 0.400 nan 8.150 nan 0.000 0.446 183 L N -1.031 120.174 121.223 -0.029 0.000 2.313 183 L HA -0.132 4.208 4.340 0.000 0.000 0.214 183 L C 2.748 179.614 176.870 -0.007 0.000 1.119 183 L CA 0.744 55.576 54.840 -0.014 0.000 0.809 183 L CB -0.291 41.759 42.059 -0.014 0.000 0.933 183 L HN 0.475 nan 8.230 nan 0.000 0.449 184 Q N 0.048 119.842 119.800 -0.010 0.000 2.123 184 Q HA -0.192 4.148 4.340 0.000 0.000 0.199 184 Q C 2.052 178.051 176.000 -0.002 0.000 0.966 184 Q CA 1.267 57.068 55.803 -0.003 0.000 0.845 184 Q CB 0.134 28.870 28.738 -0.004 0.000 0.907 184 Q HN 0.465 nan 8.270 nan 0.000 0.439 185 K N 0.404 120.801 120.400 -0.006 0.000 2.155 185 K HA -0.051 4.269 4.320 0.000 0.000 0.203 185 K C 0.689 177.288 176.600 -0.001 0.000 1.052 185 K CA 0.541 56.826 56.287 -0.004 0.000 0.948 185 K CB 0.123 32.619 32.500 -0.007 0.000 0.728 185 K HN 0.234 nan 8.250 nan 0.000 0.448 186 E N 0.000 120.199 120.200 -0.001 0.000 2.725 186 E HA 0.000 4.350 4.350 0.000 0.000 0.291 186 E CA 0.000 56.401 56.400 0.002 0.000 0.976 186 E CB 0.000 29.701 29.700 0.002 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440